9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C22H14BrFO2 — CID 7650740

IUPAC9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H14BrFO2/c23-15-10-11-20(24)14(13-15)9-12-21(25)26-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-13,22H/b12-9+
InChIKeyITDPBQYOQSSCSD-FMIVXFBMSA-N
MW409.25 g/mol
LogP5.91
Rot. Bonds3

About 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7650740) has the molecular formula C22H14BrFO2 and a molecular weight of 409.25 g/mol. Its IUPAC name is 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID7650740
Molecular FormulaC22H14BrFO2
Molecular Weight409.25 g/mol
Exact Mass408.02
IUPAC Name9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H14BrFO2/c23-15-10-11-20(24)14(13-15)9-12-21(25)26-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-13,22H/b12-9+
InChIKeyITDPBQYOQSSCSD-FMIVXFBMSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.25
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7650740) is 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)OC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is ITDPBQYOQSSCSD-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H14BrFO2/c23-15-10-11-20(24)14(13-15)9-12-21(25)26-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-13,22H/b12-9+.
What are the key properties of 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 409.25 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7650740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).